Related papers: Efficient method for magnetic structure exploratio…
We present a simple technique to calculate spin-orbit coupling, $\langle {\bf L}\cdot{\bf S} \rangle$, and branching ratio measured in x-ray absorption spectroscopy. Our method is for first-principles electronic structure calculation and…
The crystal structures, martensitic structural transitions and magnetic properties of MnCo1-xFexSi (0 <= x <= 0.50) alloys were studied by differential scanning calorimetry (DSC), x-ray powder diffraction (XRD) and magnetic measurements. In…
We present the magnetic structure of $\mathrm{TmMn_3O_6}$, solved via neutron powder diffraction - the first such study of any $R\mathrm{Mn_3O_6}$ A-site columnar-ordered quadruple perovskite to be reported. We demonstrate that long range…
We study the site occupancy and magnetic properties of Zn-Sn substituted M-type Sr-hexaferrite SrFe$_{12-x}$(Zn$_{0.5}$Sn$_{0.5}$)$_x$O$_{19}$ with x = 1 using first-principles total-energy calculations. We find that in a ground-state…
The superexchange intertacion in transition-metal oxides, proposed initially by Anderson in 1950, is treated using contemporary tight-binding theory and existing parameters. We find also a direct exchange for nearest-neighbor metal ions,…
We demonstrate a first-principles method to study magnetotransport in materials by solving the Boltzmann transport equation (BTE) in the presence of an external magnetic field. Our approach employs ab initio electron-phonon interactions and…
We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…
The site preference and magnetic properties of Zn, Sn and Zn-Sn substituted M-type strontium hexaferrite (SrFe$_{12}$O$_{19}$) have been investigated using first-principles total energy calculations based on density functional theory. The…
We report first-principles calculations of the electronic structure, magnon excitations, and phonons in magnetite (Fe$_3$O$_4$), jacobsite (MnFe$_2$O$_4$), and mixed manganese-zinc ferrites (Mn$_{x}$,Zn$_{1-x}$)Fe$_2$O$_4$ for…
Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…
Experiments on rare-earth filled skutterudites demonstrate an intriguing array of thermodynamic, transport and superconducting properties, and bring to fore theoretical challenges posed by f-electron systems. First principle calculations…
We propose a method for modeling the magnetic properties of nanomaterials with different structures. The method is based on the Ising model and the approximation of the random field interaction. It is shown that in this approximation, the…
We have investigated the crystal, electronic, and magnetic structure of Mn5O8 by means of state of-the-art density functional theory calculations and neutron powder diffraction (NPD) measurements. This compound stabilizes in the monoclinic…
We compute the magnetic profile of spin Peierls solitons in a simple Heisenberg model with magneto elastic couplings, using independently the DMRG method and the Hartree Fock approximation. Our results agree qualitatively with published NMR…
Magnetic and electronic properties of the recently-discovered material Sr8CaRe3Cu4O24 were investigated by means of a quantum Monte Carlo simulation, the Green function method and the LSDA+U (local spin-density approximation plus the…
Rapidly increasing interest in low-dimensional materials is driven by the emerging requirement to develop nanoscale solid-state devices with novel functional properties that are not available in three-dimensional bulk phases. Among the…
Many Heusler compounds possess magnetic properties well-suited for applications as spintronic materials. The pseudo-binary Mn$_{0.5}$Fe$_{0.5}$Ru$_2$Sn, formed as a solid solution of two full Heuslers, has recently been shown to exhibit…
Muon spin rotation technique is used to study magnetic ordering in ultra-pure samples of SrCu$_{1-x}$Ni$_x$O$_2$, an archetypical $S=1/2$ antiferromagnetic Heisenberg chain system with a small amount of $S=1$ defects. The ordered state in…
Magnetite, Fe$_3$O$_4$, is the first magnetic material discovered and utilized by mankind in Ancient Greece, yet it still attracts attention due to its puzzling properties. This is largely due to the quest for a full and coherent…
Optically detected magnetic resonance (ODMR) is an efficient and reliable method that enables initialization and readout of spin states through spin-photon interface. In general, high quantum efficiency and large spin-dependent…